6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid

C18H30O3S — CID 58052796

IUPAC6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid
SMILESCC(C)(CCCCS(=O)(=O)O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30O3S/c1-17(2,3)16-10-8-15(9-11-16)14-18(4,5)12-6-7-13-22(19,20)21/h8-11H,6-7,12-14H2,1-5H3,(H,19,20,21)
InChIKeyKQRNXMMMYRMZTP-UHFFFAOYSA-N
MW326.50 g/mol
LogP4.61
Rot. Bonds7

About 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid

6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid (PubChem CID 58052796) has the molecular formula C18H30O3S and a molecular weight of 326.50 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid
PubChem CID58052796
Molecular FormulaC18H30O3S
Molecular Weight326.50 g/mol
Exact Mass326.19
IUPAC Name6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid
SMILESCC(C)(CCCCS(=O)(=O)O)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H30O3S/c1-17(2,3)16-10-8-15(9-11-16)14-18(4,5)12-6-7-13-22(19,20)21/h8-11H,6-7,12-14H2,1-5H3,(H,19,20,21)
InChIKeyKQRNXMMMYRMZTP-UHFFFAOYSA-N
XLogP4.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid?
The IUPAC name of 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid (CID 58052796) is 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid.
What is the SMILES notation for 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid?
The canonical SMILES for 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid is CC(C)(CCCCS(=O)(=O)O)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid?
The InChIKey is KQRNXMMMYRMZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3S/c1-17(2,3)16-10-8-15(9-11-16)14-18(4,5)12-6-7-13-22(19,20)21/h8-11H,6-7,12-14H2,1-5H3,(H,19,20,21).
What are the key properties of 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid?
6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid has a molecular weight of 326.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-5,5-dimethylhexane-1-sulfonic acid is sourced from PubChem (CID 58052796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).